GENERAL INFO

Title: 000052390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1220.44126310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0917 -2.2755 2.1220 3.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2454 -92.8385 -100.6857 20.3882 -12.1538 -0.3209

JOB |

Energies

Energy Value Units
SCF Done: -1220.44129612 Eh
Zero-point correction 0.152598 Eh
Thermal correction to Energy 0.167500 Eh
Thermal correction to Enthalpy 0.168444 Eh
Thermal correction to Gibbs Free Energy 0.108950 Eh
Sum of electronic and zero-point Energies -1220.288698 Eh
Sum of electronic and thermal Energies -1220.273796 Eh
Sum of electronic and thermal Enthalpies -1220.272852 Eh
Sum of electronic and thermal Free Energies -1220.332346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1170 2.8790 1.1560 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9712 -91.2765 -100.6631 23.0013 3.2842 -3.5761

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